COMPUTATIONAL APPROACH TO THE PHYSICAL-CHEMISTRY OF FULLERENES AND THEIR DERIVATIVES

A critical review is presented of results obtained with different comp utational methods (mainly ab initio) on C-60, C-70, and specific fulle rene derivatives, also in comparison with experimental data. From the discussion of diverse systems, the (often underestimated) complexity o f their physical and chemical behavior emerges, and hence the importan ce of an accurate description and the need for a careful inspection of the experimental data, with which comparison is often intrinsically d ifficult. The ambition of this review is to help establish a basis not only for a nonsuperficial reading of the existing literature, but als o for a constructive approach with computations to the challenge posed by recent promising applications of fullerenes in nanotechnology, opt oelectronics, and biology.